2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 635433
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccoc1)Cc1ccon1
• InChI: InChI=1S/C16H20N4O4/c1-19(10-13-3-7-24-18-13)15(21)8-14-16(22)17-4-5-20(14)9-12-2-6-23-11-12/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,17,22)
• InChIKey: ZYTFQNDCRUVEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.178875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0087596
• LogD (pH = 7.4): -0.4967444
• Log P: -0.48406783
• 摩尔折射率: 85.6259 cm^3
• 极化性: 32.650505 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: 0.7
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 6